5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

C31H40BrN10O3P — CID 155239958

About 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine

5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155239958) has the molecular formula C31H40BrN10O3P and a molecular weight of 711.61 g/mol. Its IUPAC name is 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 155239958
• Molecular Formula: C31H40BrN10O3P
• Molecular Weight: 711.61 g/mol
• Exact Mass: 710.22
• IUPAC Name: 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)nc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H40BrN10O3P/c1-40-14-16-41(17-15-40)20-8-12-42(13-9-20)29-25(44-2)18-24(30(39-29)45-3)37-31-35-19-21(32)28(38-31)36-23-7-6-22-26(34-11-10-33-22)27(23)46(4,5)43/h6-7,10-11,18-20H,8-9,12-17H2,1-5H3,(H2,35,36,37,38)
• InChIKey: AZBZGWWIODGGMC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 133.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine (CID 155239958) is 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is COc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)nc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is AZBZGWWIODGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40BrN10O3P/c1-40-14-16-41(17-15-40)20-8-12-42(13-9-20)29-25(44-2)18-24(30(39-29)45-3)37-31-35-19-21(32)28(38-31)36-23-7-6-22-26(34-11-10-33-22)27(23)46(4,5)43/h6-7,10-11,18-20H,8-9,12-17H2,1-5H3,(H2,35,36,37,38).

What are the key properties of 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine?

5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 711.61 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[2,5-dimethoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155239958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).